USER MOD reduce.3.24.130724 H: found=0, std=0, add=87, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 85 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Single : A 1 GLY N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 4 SER OG : rot 180:sc= 0.00138 USER MOD Single : A 10 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 1.918 5.452 -6.394 1.00 0.00 N ATOM 2 CA GLY A 1 1.637 5.044 -4.989 1.00 0.00 C ATOM 3 C GLY A 1 0.761 3.789 -4.984 1.00 0.00 C ATOM 4 O GLY A 1 -0.317 3.771 -5.544 1.00 0.00 O ATOM 0 H1 GLY A 1 2.513 6.305 -6.395 1.00 0.00 H new ATOM 0 H2 GLY A 1 2.415 4.682 -6.886 1.00 0.00 H new ATOM 0 H3 GLY A 1 1.022 5.654 -6.883 1.00 0.00 H new ATOM 0 HA2 GLY A 1 2.571 4.850 -4.462 1.00 0.00 H new ATOM 0 HA3 GLY A 1 1.134 5.853 -4.458 1.00 0.00 H new ATOM 8 N CYS A 2 1.214 2.740 -4.353 1.00 0.00 N ATOM 9 CA CYS A 2 0.406 1.489 -4.309 1.00 0.00 C ATOM 10 C CYS A 2 0.005 1.173 -2.866 1.00 0.00 C ATOM 11 O CYS A 2 -0.844 0.341 -2.614 1.00 0.00 O ATOM 12 CB CYS A 2 1.324 0.399 -4.864 1.00 0.00 C ATOM 13 SG CYS A 2 0.447 -0.536 -6.141 1.00 0.00 S ATOM 0 H CYS A 2 2.109 2.696 -3.866 1.00 0.00 H new ATOM 0 HA CYS A 2 -0.516 1.572 -4.885 1.00 0.00 H new ATOM 0 HB2 CYS A 2 2.226 0.846 -5.281 1.00 0.00 H new ATOM 0 HB3 CYS A 2 1.640 -0.268 -4.062 1.00 0.00 H new ATOM 18 N CYS A 3 0.610 1.834 -1.917 1.00 0.00 N ATOM 19 CA CYS A 3 0.265 1.576 -0.490 1.00 0.00 C ATOM 20 C CYS A 3 -1.214 1.885 -0.244 1.00 0.00 C ATOM 21 O CYS A 3 -1.831 1.347 0.653 1.00 0.00 O ATOM 22 CB CYS A 3 1.152 2.531 0.309 1.00 0.00 C ATOM 23 SG CYS A 3 2.276 1.579 1.361 1.00 0.00 S ATOM 0 H CYS A 3 1.329 2.542 -2.068 1.00 0.00 H new ATOM 0 HA CYS A 3 0.426 0.536 -0.205 1.00 0.00 H new ATOM 0 HB2 CYS A 3 1.722 3.166 -0.369 1.00 0.00 H new ATOM 0 HB3 CYS A 3 0.536 3.190 0.921 1.00 0.00 H new ATOM 28 N SER A 4 -1.783 2.750 -1.037 1.00 0.00 N ATOM 29 CA SER A 4 -3.220 3.101 -0.854 1.00 0.00 C ATOM 30 C SER A 4 -4.101 1.868 -1.073 1.00 0.00 C ATOM 31 O SER A 4 -5.264 1.855 -0.722 1.00 0.00 O ATOM 32 CB SER A 4 -3.506 4.159 -1.919 1.00 0.00 C ATOM 33 OG SER A 4 -2.567 5.220 -1.789 1.00 0.00 O ATOM 0 H SER A 4 -1.314 3.230 -1.805 1.00 0.00 H new ATOM 0 HA SER A 4 -3.431 3.465 0.152 1.00 0.00 H new ATOM 0 HB2 SER A 4 -3.439 3.718 -2.914 1.00 0.00 H new ATOM 0 HB3 SER A 4 -4.521 4.540 -1.807 1.00 0.00 H new ATOM 0 HG SER A 4 -2.746 5.900 -2.471 1.00 0.00 H new ATOM 39 N GLU A 5 -3.558 0.831 -1.651 1.00 0.00 N ATOM 40 CA GLU A 5 -4.372 -0.395 -1.889 1.00 0.00 C ATOM 41 C GLU A 5 -3.740 -1.603 -1.196 1.00 0.00 C ATOM 42 O GLU A 5 -2.533 -1.704 -1.096 1.00 0.00 O ATOM 43 CB GLU A 5 -4.368 -0.587 -3.405 1.00 0.00 C ATOM 44 CG GLU A 5 -5.143 0.555 -4.064 1.00 0.00 C ATOM 45 CD GLU A 5 -4.160 1.539 -4.699 1.00 0.00 C ATOM 46 OE1 GLU A 5 -2.987 1.467 -4.372 1.00 0.00 O ATOM 47 OE2 GLU A 5 -4.597 2.347 -5.502 1.00 0.00 O ATOM 0 H GLU A 5 -2.590 0.780 -1.968 1.00 0.00 H new ATOM 0 HA GLU A 5 -5.382 -0.297 -1.491 1.00 0.00 H new ATOM 0 HB2 GLU A 5 -3.344 -0.608 -3.777 1.00 0.00 H new ATOM 0 HB3 GLU A 5 -4.821 -1.545 -3.663 1.00 0.00 H new ATOM 0 HG2 GLU A 5 -5.819 0.160 -4.822 1.00 0.00 H new ATOM 0 HG3 GLU A 5 -5.758 1.066 -3.323 1.00 0.00 H new ATOM 54 N PRO A 6 -4.588 -2.483 -0.740 1.00 0.00 N ATOM 55 CA PRO A 6 -4.122 -3.708 -0.048 1.00 0.00 C ATOM 56 C PRO A 6 -3.580 -4.713 -1.066 1.00 0.00 C ATOM 57 O PRO A 6 -2.725 -5.521 -0.765 1.00 0.00 O ATOM 58 CB PRO A 6 -5.386 -4.241 0.620 1.00 0.00 C ATOM 59 CG PRO A 6 -6.517 -3.707 -0.201 1.00 0.00 C ATOM 60 CD PRO A 6 -6.050 -2.417 -0.828 1.00 0.00 C ATOM 0 HA PRO A 6 -3.316 -3.524 0.662 1.00 0.00 H new ATOM 0 HB2 PRO A 6 -5.392 -5.331 0.638 1.00 0.00 H new ATOM 0 HB3 PRO A 6 -5.457 -3.905 1.654 1.00 0.00 H new ATOM 0 HG2 PRO A 6 -6.806 -4.424 -0.969 1.00 0.00 H new ATOM 0 HG3 PRO A 6 -7.395 -3.535 0.421 1.00 0.00 H new ATOM 0 HD2 PRO A 6 -6.383 -2.333 -1.862 1.00 0.00 H new ATOM 0 HD3 PRO A 6 -6.442 -1.551 -0.296 1.00 0.00 H new ATOM 68 N ARG A 7 -4.077 -4.665 -2.272 1.00 0.00 N ATOM 69 CA ARG A 7 -3.599 -5.614 -3.321 1.00 0.00 C ATOM 70 C ARG A 7 -2.080 -5.502 -3.485 1.00 0.00 C ATOM 71 O ARG A 7 -1.361 -6.476 -3.387 1.00 0.00 O ATOM 72 CB ARG A 7 -4.310 -5.176 -4.603 1.00 0.00 C ATOM 73 CG ARG A 7 -5.803 -4.998 -4.321 1.00 0.00 C ATOM 74 CD ARG A 7 -6.618 -5.546 -5.495 1.00 0.00 C ATOM 75 NE ARG A 7 -6.477 -4.526 -6.571 1.00 0.00 N ATOM 76 CZ ARG A 7 -6.850 -4.802 -7.792 1.00 0.00 C ATOM 77 NH1 ARG A 7 -7.344 -5.977 -8.079 1.00 0.00 N ATOM 78 NH2 ARG A 7 -6.729 -3.902 -8.729 1.00 0.00 N ATOM 0 H ARG A 7 -4.795 -4.008 -2.578 1.00 0.00 H new ATOM 0 HA ARG A 7 -3.815 -6.652 -3.068 1.00 0.00 H new ATOM 0 HB2 ARG A 7 -3.884 -4.241 -4.967 1.00 0.00 H new ATOM 0 HB3 ARG A 7 -4.163 -5.920 -5.386 1.00 0.00 H new ATOM 0 HG2 ARG A 7 -6.074 -5.519 -3.403 1.00 0.00 H new ATOM 0 HG3 ARG A 7 -6.031 -3.943 -4.168 1.00 0.00 H new ATOM 0 HD2 ARG A 7 -6.241 -6.516 -5.819 1.00 0.00 H new ATOM 0 HD3 ARG A 7 -7.663 -5.686 -5.219 1.00 0.00 H new ATOM 0 HE ARG A 7 -6.088 -3.609 -6.354 1.00 0.00 H new ATOM 0 HH11 ARG A 7 -7.439 -6.682 -7.348 1.00 0.00 H new ATOM 0 HH12 ARG A 7 -7.634 -6.189 -9.034 1.00 0.00 H new ATOM 0 HH21 ARG A 7 -6.343 -2.984 -8.508 1.00 0.00 H new ATOM 0 HH22 ARG A 7 -7.020 -4.117 -9.683 1.00 0.00 H new ATOM 92 N CYS A 8 -1.589 -4.320 -3.737 1.00 0.00 N ATOM 93 CA CYS A 8 -0.117 -4.144 -3.909 1.00 0.00 C ATOM 94 C CYS A 8 0.455 -3.317 -2.755 1.00 0.00 C ATOM 95 O CYS A 8 1.327 -2.493 -2.940 1.00 0.00 O ATOM 96 CB CYS A 8 0.039 -3.395 -5.232 1.00 0.00 C ATOM 97 SG CYS A 8 -0.764 -1.777 -5.105 1.00 0.00 S ATOM 0 H CYS A 8 -2.142 -3.468 -3.831 1.00 0.00 H new ATOM 0 HA CYS A 8 0.415 -5.095 -3.913 1.00 0.00 H new ATOM 0 HB2 CYS A 8 1.095 -3.271 -5.470 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -0.405 -3.971 -6.043 1.00 0.00 H new ATOM 102 N ARG A 9 -0.032 -3.533 -1.565 1.00 0.00 N ATOM 103 CA ARG A 9 0.478 -2.760 -0.397 1.00 0.00 C ATOM 104 C ARG A 9 1.998 -2.900 -0.283 1.00 0.00 C ATOM 105 O ARG A 9 2.676 -2.018 0.205 1.00 0.00 O ATOM 106 CB ARG A 9 -0.212 -3.386 0.815 1.00 0.00 C ATOM 107 CG ARG A 9 0.100 -4.884 0.862 1.00 0.00 C ATOM 108 CD ARG A 9 1.200 -5.145 1.894 1.00 0.00 C ATOM 109 NE ARG A 9 0.529 -5.013 3.216 1.00 0.00 N ATOM 110 CZ ARG A 9 1.090 -5.508 4.288 1.00 0.00 C ATOM 111 NH1 ARG A 9 2.238 -6.125 4.203 1.00 0.00 N ATOM 112 NH2 ARG A 9 0.499 -5.387 5.446 1.00 0.00 N ATOM 0 H ARG A 9 -0.762 -4.212 -1.350 1.00 0.00 H new ATOM 0 HA ARG A 9 0.269 -1.694 -0.485 1.00 0.00 H new ATOM 0 HB2 ARG A 9 0.130 -2.904 1.731 1.00 0.00 H new ATOM 0 HB3 ARG A 9 -1.289 -3.230 0.755 1.00 0.00 H new ATOM 0 HG2 ARG A 9 -0.798 -5.445 1.122 1.00 0.00 H new ATOM 0 HG3 ARG A 9 0.419 -5.231 -0.121 1.00 0.00 H new ATOM 0 HD2 ARG A 9 1.631 -6.138 1.768 1.00 0.00 H new ATOM 0 HD3 ARG A 9 2.015 -4.428 1.792 1.00 0.00 H new ATOM 0 HE ARG A 9 -0.370 -4.536 3.286 1.00 0.00 H new ATOM 0 HH11 ARG A 9 2.699 -6.222 3.298 1.00 0.00 H new ATOM 0 HH12 ARG A 9 2.673 -6.510 5.041 1.00 0.00 H new ATOM 0 HH21 ARG A 9 -0.399 -4.907 5.513 1.00 0.00 H new ATOM 0 HH22 ARG A 9 0.935 -5.772 6.284 1.00 0.00 H new ATOM 126 N TYR A 10 2.541 -4.002 -0.726 1.00 0.00 N ATOM 127 CA TYR A 10 4.018 -4.191 -0.635 1.00 0.00 C ATOM 128 C TYR A 10 4.751 -2.979 -1.222 1.00 0.00 C ATOM 129 O TYR A 10 4.931 -1.976 -0.561 1.00 0.00 O ATOM 130 CB TYR A 10 4.309 -5.453 -1.449 1.00 0.00 C ATOM 131 CG TYR A 10 4.239 -6.656 -0.547 1.00 0.00 C ATOM 132 CD1 TYR A 10 5.318 -6.964 0.287 1.00 0.00 C ATOM 133 CD2 TYR A 10 3.096 -7.461 -0.542 1.00 0.00 C ATOM 134 CE1 TYR A 10 5.256 -8.078 1.128 1.00 0.00 C ATOM 135 CE2 TYR A 10 3.033 -8.576 0.299 1.00 0.00 C ATOM 136 CZ TYR A 10 4.112 -8.886 1.135 1.00 0.00 C ATOM 137 OH TYR A 10 4.050 -9.985 1.966 1.00 0.00 O ATOM 0 H TYR A 10 2.028 -4.777 -1.146 1.00 0.00 H new ATOM 0 HA TYR A 10 4.358 -4.288 0.396 1.00 0.00 H new ATOM 0 HB2 TYR A 10 3.588 -5.550 -2.260 1.00 0.00 H new ATOM 0 HB3 TYR A 10 5.296 -5.385 -1.907 1.00 0.00 H new ATOM 0 HD1 TYR A 10 6.200 -6.341 0.281 1.00 0.00 H new ATOM 0 HD2 TYR A 10 2.263 -7.222 -1.187 1.00 0.00 H new ATOM 0 HE1 TYR A 10 6.090 -8.316 1.772 1.00 0.00 H new ATOM 0 HE2 TYR A 10 2.151 -9.199 0.304 1.00 0.00 H new ATOM 0 HH TYR A 10 3.188 -10.436 1.848 1.00 0.00 H new ATOM 147 N ARG A 11 5.179 -3.060 -2.454 1.00 0.00 N ATOM 148 CA ARG A 11 5.900 -1.908 -3.063 1.00 0.00 C ATOM 149 C ARG A 11 4.960 -0.703 -3.205 1.00 0.00 C ATOM 150 O ARG A 11 4.085 -0.661 -4.047 1.00 0.00 O ATOM 151 CB ARG A 11 6.414 -2.424 -4.416 1.00 0.00 C ATOM 152 CG ARG A 11 5.352 -2.289 -5.509 1.00 0.00 C ATOM 153 CD ARG A 11 4.066 -3.012 -5.092 1.00 0.00 C ATOM 154 NE ARG A 11 4.403 -4.462 -5.161 1.00 0.00 N ATOM 155 CZ ARG A 11 4.590 -5.038 -6.319 1.00 0.00 C ATOM 156 NH1 ARG A 11 4.451 -4.354 -7.422 1.00 0.00 N ATOM 157 NH2 ARG A 11 4.912 -6.302 -6.372 1.00 0.00 N ATOM 0 H ARG A 11 5.061 -3.871 -3.061 1.00 0.00 H new ATOM 0 HA ARG A 11 6.729 -1.555 -2.449 1.00 0.00 H new ATOM 0 HB2 ARG A 11 7.306 -1.867 -4.704 1.00 0.00 H new ATOM 0 HB3 ARG A 11 6.708 -3.469 -4.320 1.00 0.00 H new ATOM 0 HG2 ARG A 11 5.142 -1.235 -5.693 1.00 0.00 H new ATOM 0 HG3 ARG A 11 5.726 -2.708 -6.443 1.00 0.00 H new ATOM 0 HD2 ARG A 11 3.760 -2.725 -4.086 1.00 0.00 H new ATOM 0 HD3 ARG A 11 3.240 -2.766 -5.759 1.00 0.00 H new ATOM 0 HE ARG A 11 4.488 -5.006 -4.302 1.00 0.00 H new ATOM 0 HH11 ARG A 11 4.196 -3.367 -7.381 1.00 0.00 H new ATOM 0 HH12 ARG A 11 4.598 -4.806 -8.324 1.00 0.00 H new ATOM 0 HH21 ARG A 11 5.017 -6.838 -5.511 1.00 0.00 H new ATOM 0 HH22 ARG A 11 5.058 -6.754 -7.275 1.00 0.00 H new ATOM 171 N CYS A 12 5.128 0.281 -2.362 1.00 0.00 N ATOM 172 CA CYS A 12 4.252 1.486 -2.429 1.00 0.00 C ATOM 173 C CYS A 12 4.887 2.549 -3.330 1.00 0.00 C ATOM 174 O CYS A 12 5.523 2.236 -4.316 1.00 0.00 O ATOM 175 CB CYS A 12 4.151 1.983 -0.987 1.00 0.00 C ATOM 176 SG CYS A 12 3.513 0.651 0.061 1.00 0.00 S ATOM 0 H CYS A 12 5.836 0.302 -1.628 1.00 0.00 H new ATOM 0 HA CYS A 12 3.271 1.264 -2.848 1.00 0.00 H new ATOM 0 HB2 CYS A 12 5.130 2.304 -0.631 1.00 0.00 H new ATOM 0 HB3 CYS A 12 3.493 2.850 -0.934 1.00 0.00 H new